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	hartrees
Energy at 0K	-157.303356
Energy at 298.15K	-157.311963
HF Energy	-156.697850
Nuclear repulsion energy	122.214440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3044	27.03
2	A	3173	3005	28.15
3	A	3168	3000	25.53
4	A	3167	2999	24.51
5	A	3110	2945	25.45
6	A	3082	2919	27.02
7	A	3081	2918	21.74
8	A	3026	2866	33.56
9	A	3007	2847	35.01
10	A	1545	1463	5.46
11	A	1540	1458	9.87
12	A	1533	1452	8.73
13	A	1520	1439	8.75
14	A	1517	1437	2.55
15	A	1461	1384	5.82
16	A	1448	1371	7.25
17	A	1439	1363	0.67
18	A	1341	1270	2.82
19	A	1304	1235	0.07
20	A	1212	1148	0.36
21	A	1167	1105	0.13
22	A	1104	1046	0.95
23	A	1065	1009	0.44
24	A	1007	954	4.01
25	A	997	944	2.13
26	A	873	826	0.20
27	A	784	743	1.32
28	A	438	415	0.74
29	A	410	389	24.63
30	A	263	249	1.70
31	A	246	233	0.14
32	A	133	126	0.12
33	A	66	63	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.978	-0.047	-0.064
H2	2.075	-0.806	-0.847
H3	2.683	0.758	-0.282
H4	2.304	-0.521	0.873
C5	0.576	0.453	0.030
H6	0.407	1.472	0.369
C7	-0.568	-0.505	0.094
H8	-0.549	-1.043	1.057
H9	-0.433	-1.280	-0.671
C10	-1.929	0.165	-0.081
H11	-2.097	0.914	0.698
H12	-1.991	0.668	-1.048
H13	-2.741	-0.563	-0.024

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0947	1.0917	1.1003	1.4918	2.2273	2.5916	2.9391	2.7755	3.9131	4.2558	4.1513	4.7478
H2	1.0947		1.7701	1.7591	2.1454	3.0736	2.8217	3.2512	2.5589	4.1911	4.7699	4.3294	4.8923
H3	1.0917	1.7701		1.7649	2.1521	2.4725	3.5077	3.9352	3.7437	4.6547	4.8822	4.7374	5.5890
H4	1.1003	1.7591	1.7649		2.1557	2.7968	2.9755	2.9064	3.2332	4.3932	4.6323	4.8531	5.1245
C5	1.4918	2.1454	2.1521	2.1557		1.0865	1.4931	2.1353	2.1245	2.5239	2.7933	2.7924	3.4698
H6	2.2273	3.0736	2.4725	2.7968	1.0865		2.2209	2.7771	3.0593	2.7145	2.5868	2.8997	3.7696
C7	2.5916	2.8217	3.5077	2.9755	1.4931	2.2209		1.1030	1.0975	1.5274	2.1716	2.1693	2.1775
H8	2.9391	3.2512	3.9352	2.9064	2.1353	2.7771	1.1030		1.7477	2.1581	2.5208	3.0719	2.4904
H9	2.7755	2.5589	3.7437	3.2332	2.1245	3.0593	1.0975	1.7477		2.1620	3.0748	2.5221	2.5017
C10	3.9131	4.1911	4.6547	4.3932	2.5239	2.7145	1.5274	2.1581	2.1620		1.0930	1.0922	1.0925
H11	4.2558	4.7699	4.8822	4.6323	2.7933	2.5868	2.1716	2.5208	3.0748	1.0930		1.7668	1.7658
H12	4.1513	4.3294	4.7374	4.8531	2.7924	2.8997	2.1693	3.0719	2.5221	1.0922	1.7668		1.7686
H13	4.7478	4.8923	5.5890	5.1245	3.4698	3.7696	2.1775	2.4904	2.5017	1.0925	1.7658	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.664	C1	C5	C7	120.502
H2	C1	H3	108.112	H2	C1	H4	106.539
H2	C1	C5	111.157	H3	C1	H4	107.254
H3	C1	C5	111.881	H4	C1	C5	111.641
C5	C7	H8	109.757	C5	C7	H9	109.231
C5	C7	C10	113.351	H6	C5	C7	117.986
C7	C10	H11	110.842	C7	C10	H12	110.708
C7	C10	H13	111.354	H8	C7	H9	105.163
H8	C7	C10	109.196	H9	C7	C10	109.820
H11	C10	H12	107.900	H11	C10	H13	107.796
H12	C10	H13	108.104

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl radical)

using model chemistry: MP2=FULL/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CHCH2CH3 (2-Butyl radical)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl radical)